2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C18H25NO4 — CID 17079570

IUPAC2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)COc1cccc(NC(=O)C2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H25NO4/c1-12(2)11-23-14-7-5-6-13(10-14)19-17(20)15-8-3-4-9-16(15)18(21)22/h5-7,10,12,15-16H,3-4,8-9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRBHFVIXFZDOSAU-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.55
Rot. Bonds6

About 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 17079570) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID17079570
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)COc1cccc(NC(=O)C2CCCCC2C(=O)O)c1
InChIInChI=1S/C18H25NO4/c1-12(2)11-23-14-7-5-6-13(10-14)19-17(20)15-8-3-4-9-16(15)18(21)22/h5-7,10,12,15-16H,3-4,8-9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRBHFVIXFZDOSAU-UHFFFAOYSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[3-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 64824744
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41385907
cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41452832
N-[3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 60927108
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
CID 62230040
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727
trans-(1S,2R)-2-[[[3-(2-methylpropoxy)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108732264

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 17079570) is 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC(C)COc1cccc(NC(=O)C2CCCCC2C(=O)O)c1.
What is the InChIKey of 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RBHFVIXFZDOSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12(2)11-23-14-7-5-6-13(10-14)19-17(20)15-8-3-4-9-16(15)18(21)22/h5-7,10,12,15-16H,3-4,8-9,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 17079570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).